acetic acid;(E)-4-[3-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)propylamino]but-2-enoic acid

C23H27ClN2O4 — CID 167648273

IUPACacetic acid;(E)-4-[3-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)propylamino]but-2-enoic acid
SMILESCC(=O)O.O=C(O)/C=C/CNCCCN1c2ccccc2CCc2ccc(Cl)cc21
InChIInChI=1S/C21H23ClN2O2.C2H4O2/c22-18-11-10-17-9-8-16-5-1-2-6-19(16)24(20(17)15-18)14-4-13-23-12-3-7-21(25)26;1-2(3)4/h1-3,5-7,10-11,15,23H,4,8-9,12-14H2,(H,25,26);1H3,(H,3,4)/b7-3+;
InChIKeyIFIXKVUIBGBEEL-CDQVLDCRSA-N
MW430.93 g/mol
LogP4.29
Rot. Bonds7

About acetic acid;(E)-4-[3-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)propylamino]but-2-enoic acid

acetic acid;(E)-4-[3-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)propylamino]but-2-enoic acid (PubChem CID 167648273) has the molecular formula C23H27ClN2O4 and a molecular weight of 430.93 g/mol. Its IUPAC name is acetic acid;(E)-4-[3-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)propylamino]but-2-enoic acid.

Molecular Properties

Compound Nameacetic acid;(E)-4-[3-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)propylamino]but-2-enoic acid
PubChem CID167648273
Molecular FormulaC23H27ClN2O4
Molecular Weight430.93 g/mol
Exact Mass430.17
IUPAC Nameacetic acid;(E)-4-[3-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)propylamino]but-2-enoic acid
SMILESCC(=O)O.O=C(O)/C=C/CNCCCN1c2ccccc2CCc2ccc(Cl)cc21
InChIInChI=1S/C21H23ClN2O2.C2H4O2/c22-18-11-10-17-9-8-16-5-1-2-6-19(16)24(20(17)15-18)14-4-13-23-12-3-7-21(25)26;1-2(3)4/h1-3,5-7,10-11,15,23H,4,8-9,12-14H2,(H,25,26);1H3,(H,3,4)/b7-3+;
InChIKeyIFIXKVUIBGBEEL-CDQVLDCRSA-N
XLogP4.29
TPSA89.87 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.93
LogP ≤ 54.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of acetic acid;(E)-4-[3-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)propylamino]but-2-enoic acid?
The IUPAC name of acetic acid;(E)-4-[3-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)propylamino]but-2-enoic acid (CID 167648273) is acetic acid;(E)-4-[3-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)propylamino]but-2-enoic acid.
What is the SMILES notation for acetic acid;(E)-4-[3-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)propylamino]but-2-enoic acid?
The canonical SMILES for acetic acid;(E)-4-[3-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)propylamino]but-2-enoic acid is CC(=O)O.O=C(O)/C=C/CNCCCN1c2ccccc2CCc2ccc(Cl)cc21.
What is the InChIKey of acetic acid;(E)-4-[3-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)propylamino]but-2-enoic acid?
The InChIKey is IFIXKVUIBGBEEL-CDQVLDCRSA-N. The full InChI is InChI=1S/C21H23ClN2O2.C2H4O2/c22-18-11-10-17-9-8-16-5-1-2-6-19(16)24(20(17)15-18)14-4-13-23-12-3-7-21(25)26;1-2(3)4/h1-3,5-7,10-11,15,23H,4,8-9,12-14H2,(H,25,26);1H3,(H,3,4)/b7-3+;.
What are the key properties of acetic acid;(E)-4-[3-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)propylamino]but-2-enoic acid?
acetic acid;(E)-4-[3-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)propylamino]but-2-enoic acid has a molecular weight of 430.93 g/mol, XLogP of 4.29, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;(E)-4-[3-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)propylamino]but-2-enoic acid is sourced from PubChem (CID 167648273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).